MMsINC Database Search


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MMsINC code: MMs01299434

Type: Neutral
Formula: C₁₁H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NN

InChI:

InChI=1/C11H15N3O3S/c12-13-11(15)9-4-3-5-10(8-9)18(16,17)14-6-1-2-7-14/h3-5,8H,1-2,6-7,12H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6513 kcal/mol

Physical Properties
Molecular Weight: 269.325 g/mol	logS: -2.08287	SlogP: 0.0746	Reactive groups: 0

Topological Properties
Globularity: 0.108802	Sterimol/B1: 2.36776	Sterimol/B2: 3.02628	Sterimol/B3: 5.16381
Sterimol/B4: 6.47999	Sterimol/L: 14.171

Surface and Volume Properties
Accessible surface: 466.285	Positive charged surface: 287.226	Negative charged surface: 179.059	Volume: 236.375
Hydrophobic surface: 281.531	Hydrophilic surface: 184.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.